#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037139
loop_
_publ_author_name
'Razborov, D. A.'
'Lukoyanov, A. N.'
'Baranov, E. V.'
'Fedushkin, I. L.'
_publ_section_title
;
 Addition of phenylacetylene to a magnesium complex of
 monoiminoacenaphtheneone (dpp-mian).
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20532
_journal_page_last               20541
_journal_paper_doi               10.1039/c5dt03174e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C102 H102 Mg2 N2 O4'
_chemical_formula_weight         1468.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.5746(12)
_cell_angle_beta                 99.7585(10)
_cell_angle_gamma                110.4065(14)
_cell_formula_units_Z            1
_cell_length_a                   10.83521(13)
_cell_length_b                   13.2253(2)
_cell_length_c                   15.70481(19)
_cell_measurement_reflns_used    19696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6755
_cell_measurement_theta_min      3.0424
_cell_volume                     2033.84(5)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41431
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         11810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+0.3790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                10364
_reflns_number_total             11810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03174e2.cif
_cod_data_source_block           mgqian1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7037137--7037142.cif.
;
_cod_original_cell_volume        2033.83(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.52721(2) 0.418743(17) 0.429783(14) 0.01217(5) Uani 1 1 d .
O1 O 0.46778(5) 0.55005(4) 0.44106(3) 0.01232(9) Uani 1 1 d .
O2 O 0.34655(5) 0.28337(4) 0.38250(4) 0.02038(11) Uani 1 1 d .
N1 N 0.56529(5) 0.48776(4) 0.30498(4) 0.01270(10) Uani 1 1 d .
C1 C 0.42426(6) 0.57673(5) 0.36155(4) 0.01125(11) Uani 1 1 d .
C2 C 0.51855(6) 0.56370(5) 0.29943(4) 0.01180(12) Uani 1 1 d .
C3 C 0.55553(6) 0.65869(5) 0.25561(4) 0.01364(12) Uani 1 1 d .
C4 C 0.51408(6) 0.73689(5) 0.30048(4) 0.01387(12) Uani 1 1 d .
C5 C 0.44268(6) 0.69768(5) 0.36434(4) 0.01299(12) Uani 1 1 d .
C6 C 0.39481(7) 0.76491(5) 0.41142(5) 0.01740(13) Uani 1 1 d .
H6A H 0.3446 0.7399 0.4538 0.021 Uiso 1 1 calc R
C7 C 0.42237(8) 0.87328(6) 0.39506(5) 0.02148(15) Uani 1 1 d .
H7A H 0.3925 0.9211 0.4290 0.026 Uiso 1 1 calc R
C8 C 0.49061(8) 0.91149(6) 0.33202(5) 0.02145(15) Uani 1 1 d .
H8A H 0.5060 0.9840 0.3227 0.026 Uiso 1 1 calc R
C9 C 0.53772(7) 0.84205(5) 0.28110(5) 0.01749(14) Uani 1 1 d .
C10 C 0.60487(7) 0.86657(6) 0.21166(5) 0.02115(15) Uani 1 1 d .
H10A H 0.6234 0.9364 0.1959 0.025 Uiso 1 1 calc R
C11 C 0.64329(7) 0.78954(6) 0.16696(5) 0.02101(15) Uani 1 1 d .
H11A H 0.6865 0.8076 0.1201 0.025 Uiso 1 1 calc R
C12 C 0.62077(7) 0.68450(6) 0.18832(5) 0.01739(13) Uani 1 1 d .
H12A H 0.6496 0.6335 0.1573 0.021 Uiso 1 1 calc R
C13 C 0.27365(6) 0.50332(5) 0.31863(4) 0.01335(12) Uani 1 1 d .
C14 C 0.22126(6) 0.47499(5) 0.22077(4) 0.01480(13) Uani 1 1 d .
C15 C 0.15431(7) 0.36378(6) 0.17884(5) 0.02192(15) Uani 1 1 d .
H15A H 0.1475 0.3084 0.2126 0.026 Uiso 1 1 calc R
C16 C 0.09742(8) 0.33313(7) 0.08814(6) 0.02817(18) Uani 1 1 d .
H16A H 0.0516 0.2573 0.0609 0.034 Uiso 1 1 calc R
C17 C 0.10750(8) 0.41261(8) 0.03773(5) 0.02793(18) Uani 1 1 d .
H17A H 0.0699 0.3916 -0.0241 0.034 Uiso 1 1 calc R
C18 C 0.17295(7) 0.52319(7) 0.07813(5) 0.02422(16) Uani 1 1 d .
H18A H 0.1795 0.5781 0.0438 0.029 Uiso 1 1 calc R
C19 C 0.22933(7) 0.55444(6) 0.16890(5) 0.01833(14) Uani 1 1 d .
H19A H 0.2737 0.6305 0.1958 0.022 Uiso 1 1 calc R
C20 C 0.18927(7) 0.46478(6) 0.36988(5) 0.02124(15) Uani 1 1 d .
H20A H 0.0949(11) 0.4204(8) 0.3447(7) 0.027(3) Uiso 1 1 d .
H20B H 0.2186(10) 0.4798(8) 0.4348(7) 0.027(3) Uiso 1 1 d .
C21 C 0.66540(6) 0.48200(5) 0.25666(4) 0.01332(12) Uani 1 1 d .
C22 C 0.80321(6) 0.54707(5) 0.29387(4) 0.01548(13) Uani 1 1 d .
C23 C 0.89771(7) 0.53741(6) 0.24607(5) 0.01938(14) Uani 1 1 d .
H23A H 0.9910 0.5808 0.2699 0.023 Uiso 1 1 calc R
C24 C 0.85835(7) 0.46588(6) 0.16469(5) 0.02123(14) Uani 1 1 d .
H24A H 0.9240 0.4611 0.1330 0.025 Uiso 1 1 calc R
C25 C 0.72212(7) 0.40139(6) 0.13000(5) 0.02020(14) Uani 1 1 d .
H25A H 0.6953 0.3523 0.0744 0.024 Uiso 1 1 calc R
C26 C 0.62360(7) 0.40744(6) 0.17543(4) 0.01650(13) Uani 1 1 d .
C27 C 0.85226(7) 0.62436(6) 0.38394(5) 0.01794(14) Uani 1 1 d .
H27A H 0.7729 0.6117 0.4115 0.022 Uiso 1 1 calc R
C28 C 0.95878(8) 0.59843(7) 0.44452(5) 0.02365(16) Uani 1 1 d .
H28A H 0.9223 0.5204 0.4477 0.035 Uiso 1 1 calc R
H28B H 0.9821 0.6441 0.5038 0.035 Uiso 1 1 calc R
H28C H 1.0400 0.6142 0.4208 0.035 Uiso 1 1 calc R
C29 C 0.90803(9) 0.74614(7) 0.37768(6) 0.02625(17) Uani 1 1 d .
H29A H 0.8378 0.7626 0.3408 0.039 Uiso 1 1 calc R
H29B H 0.9866 0.7611 0.3513 0.039 Uiso 1 1 calc R
H29C H 0.9353 0.7926 0.4369 0.039 Uiso 1 1 calc R
C30 C 0.47572(7) 0.33629(6) 0.13502(5) 0.02310(16) Uani 1 1 d .
H30A H 0.4232 0.3425 0.1807 0.028 Uiso 1 1 calc R
C31 C 0.42243(9) 0.37924(9) 0.05630(6) 0.0351(2) Uani 1 1 d .
H31A H 0.4258 0.4536 0.0770 0.053 Uiso 1 1 calc R
H31B H 0.3287 0.3300 0.0283 0.053 Uiso 1 1 calc R
H31C H 0.4787 0.3815 0.0133 0.053 Uiso 1 1 calc R
C32 C 0.45308(10) 0.21490(8) 0.10732(7) 0.0402(2) Uani 1 1 d .
H32A H 0.4943 0.1907 0.1571 0.060 Uiso 1 1 calc R
H32B H 0.4947 0.2055 0.0576 0.060 Uiso 1 1 calc R
H32C H 0.3557 0.1706 0.0894 0.060 Uiso 1 1 calc R
C33 C 0.66009(7) 0.33470(6) 0.40662(5) 0.01861(13) Uani 1 1 d .
C34 C 0.71745(7) 0.27559(6) 0.38128(5) 0.01818(14) Uani 1 1 d .
C35 C 0.78438(7) 0.20521(6) 0.35239(5) 0.01723(13) Uani 1 1 d .
C36 C 0.82904(7) 0.20930(6) 0.27350(5) 0.02173(15) Uani 1 1 d .
H36A H 0.8151 0.2593 0.2384 0.026 Uiso 1 1 calc R
C37 C 0.89366(8) 0.14035(7) 0.24643(6) 0.02559(17) Uani 1 1 d .
H37A H 0.9232 0.1436 0.1929 0.031 Uiso 1 1 calc R
C38 C 0.91512(8) 0.06699(6) 0.29705(6) 0.02618(17) Uani 1 1 d .
H38A H 0.9596 0.0205 0.2785 0.031 Uiso 1 1 calc R
C39 C 0.87102(8) 0.06189(6) 0.37514(6) 0.02461(16) Uani 1 1 d .
H39A H 0.8850 0.0115 0.4098 0.030 Uiso 1 1 calc R
C40 C 0.80666(7) 0.13023(6) 0.40262(5) 0.02053(14) Uani 1 1 d .
H40A H 0.7773 0.1262 0.4562 0.025 Uiso 1 1 calc R
C41 C 0.25630(8) 0.23904(7) 0.43828(6) 0.03106(19) Uani 1 1 d .
H41A H 0.1649 0.2374 0.4144 0.037 Uiso 1 1 calc R
H41B H 0.2909 0.2848 0.4988 0.037 Uiso 1 1 calc R
C42 C 0.25128(9) 0.12256(8) 0.43908(6) 0.0333(2) Uani 1 1 d .
H42A H 0.1565 0.0690 0.4253 0.040 Uiso 1 1 calc R
H42B H 0.2989 0.1184 0.4974 0.040 Uiso 1 1 calc R
C43 C 0.32328(9) 0.09986(7) 0.36706(6) 0.0316(2) Uani 1 1 d .
H43A H 0.4148 0.1033 0.3934 0.038 Uiso 1 1 calc R
H43B H 0.2706 0.0265 0.3282 0.038 Uiso 1 1 calc R
C44 C 0.33162(8) 0.19054(6) 0.31644(5) 0.02451(16) Uani 1 1 d .
H44A H 0.4105 0.2074 0.2891 0.029 Uiso 1 1 calc R
H44B H 0.2483 0.1696 0.2696 0.029 Uiso 1 1 calc R
C1S C 0.78285(8) 0.10010(7) 0.93348(6) 0.02744(18) Uani 1 1 d .
C2S C 0.87833(9) 0.05170(7) 0.93472(6) 0.02877(18) Uani 1 1 d .
H2SA H 0.8790 0.0001 0.9714 0.035 Uiso 1 1 calc R
C3S C 0.97283(9) 0.07779(8) 0.88298(6) 0.03188(19) Uani 1 1 d .
H3SA H 1.0376 0.0444 0.8849 0.038 Uiso 1 1 calc R
C4S C 0.97276(10) 0.15216(8) 0.82884(6) 0.0350(2) Uani 1 1 d .
H4SA H 1.0381 0.1710 0.7942 0.042 Uiso 1 1 calc R
C5S C 0.87637(10) 0.19887(8) 0.82566(7) 0.0387(2) Uani 1 1 d .
H5SA H 0.8745 0.2490 0.7878 0.046 Uiso 1 1 calc R
C6S C 0.78232(9) 0.17284(7) 0.87748(7) 0.0347(2) Uani 1 1 d .
H6SA H 0.7166 0.2054 0.8745 0.042 Uiso 1 1 calc R
C7S C 0.68422(10) 0.07607(9) 0.99226(8) 0.0425(2) Uani 1 1 d .
H7SA H 0.5923 0.0564 0.9570 0.064 Uiso 1 1 calc R
H7SB H 0.7075 0.1416 1.0385 0.064 Uiso 1 1 calc R
H7SC H 0.6887 0.0146 1.0196 0.064 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mg1 O1 78.10(2) 2_666 .
O1 Mg1 O2 101.62(2) 2_666 .
O1 Mg1 O2 103.71(2) . .
O1 Mg1 C33 110.08(3) 2_666 .
O1 Mg1 C33 155.68(3) . .
O2 Mg1 C33 97.11(3) . .
O1 Mg1 N1 147.82(2) 2_666 .
O1 Mg1 N1 76.20(2) . .
O2 Mg1 N1 103.01(2) . .
C33 Mg1 N1 87.06(3) . .
O1 Mg1 Mg1 39.571(15) 2_666 2_666
O1 Mg1 Mg1 38.527(14) . 2_666
O2 Mg1 Mg1 106.407(19) . 2_666
C33 Mg1 Mg1 144.27(2) . 2_666
N1 Mg1 Mg1 112.550(18) . 2_666
C1 O1 Mg1 142.21(4) . 2_666
C1 O1 Mg1 115.21(4) . .
Mg1 O1 Mg1 101.90(2) 2_666 .
C44 O2 C41 105.83(6) . .
C44 O2 Mg1 122.73(5) . .
C41 O2 Mg1 122.67(4) . .
C2 N1 C21 119.30(6) . .
C2 N1 Mg1 109.87(4) . .
C21 N1 Mg1 127.27(4) . .
O1 C1 C5 116.72(5) . .
O1 C1 C13 111.22(5) . .
C5 C1 C13 108.29(5) . .
O1 C1 C2 108.13(5) . .
C5 C1 C2 100.58(5) . .
C13 C1 C2 111.47(5) . .
N1 C2 C3 131.53(6) . .
N1 C2 C1 117.90(6) . .
C3 C2 C1 109.54(5) . .
C12 C3 C4 119.44(6) . .
C12 C3 C2 134.89(6) . .
C4 C3 C2 105.62(6) . .
C9 C4 C5 123.30(6) . .
C9 C4 C3 123.22(6) . .
C5 C4 C3 113.44(6) . .
C6 C5 C4 119.20(6) . .
C6 C5 C1 131.50(6) . .
C4 C5 C1 109.10(6) . .
C5 C6 C7 118.24(7) . .
C8 C7 C6 122.75(7) . .
C7 C8 C9 119.74(7) . .
C4 C9 C8 116.69(7) . .
C4 C9 C10 116.25(7) . .
C8 C9 C10 127.05(7) . .
C11 C10 C9 120.47(7) . .
C10 C11 C12 122.60(7) . .
C3 C12 C11 118.00(7) . .
C20 C13 C14 119.23(6) . .
C20 C13 C1 119.56(6) . .
C14 C13 C1 121.21(5) . .
C19 C14 C15 117.94(6) . .
C19 C14 C13 123.21(6) . .
C15 C14 C13 118.77(6) . .
C16 C15 C14 121.01(8) . .
C17 C16 C15 120.31(7) . .
C16 C17 C18 119.52(7) . .
C17 C18 C19 120.46(8) . .
C18 C19 C14 120.76(7) . .
C26 C21 C22 121.50(6) . .
C26 C21 N1 118.91(5) . .
C22 C21 N1 119.52(5) . .
C23 C22 C21 117.93(6) . .
C23 C22 C27 119.36(6) . .
C21 C22 C27 122.70(6) . .
C24 C23 C22 121.54(6) . .
C23 C24 C25 119.46(7) . .
C24 C25 C26 121.25(6) . .
C25 C26 C21 118.29(6) . .
C25 C26 C30 119.67(6) . .
C21 C26 C30 122.02(6) . .
C22 C27 C28 110.99(6) . .
C22 C27 C29 112.47(6) . .
C28 C27 C29 110.15(6) . .
C26 C30 C32 112.04(7) . .
C26 C30 C31 110.08(7) . .
C32 C30 C31 110.74(7) . .
C34 C33 Mg1 168.81(6) . .
C33 C34 C35 179.22(8) . .
C40 C35 C36 118.22(7) . .
C40 C35 C34 120.60(7) . .
C36 C35 C34 121.19(7) . .
C37 C36 C35 120.42(8) . .
C38 C37 C36 120.55(8) . .
C37 C38 C39 119.59(7) . .
C40 C39 C38 120.26(8) . .
C39 C40 C35 120.96(7) . .
O2 C41 C42 106.33(7) . .
C41 C42 C43 104.32(7) . .
C44 C43 C42 104.07(7) . .
O2 C44 C43 104.00(6) . .
C6S C1S C2S 118.09(8) . .
C6S C1S C7S 120.67(9) . .
C2S C1S C7S 121.23(9) . .
C3S C2S C1S 120.94(9) . .
C4S C3S C2S 120.27(9) . .
C3S C4S C5S 119.24(9) . .
C4S C5S C6S 120.37(10) . .
C1S C6S C5S 121.06(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0035(5) 2_666
Mg1 O1 2.0492(5) .
Mg1 O2 2.0740(5) .
Mg1 C33 2.1511(8) .
Mg1 N1 2.3083(6) .
Mg1 Mg1 3.1475(4) 2_666
O1 C1 1.3924(8) .
O1 Mg1 2.0035(5) 2_666
O2 C44 1.4418(9) .
O2 C41 1.4468(10) .
N1 C2 1.2788(9) .
N1 C21 1.4421(8) .
C1 C5 1.5350(9) .
C1 C13 1.5523(8) .
C1 C2 1.5626(9) .
C2 C3 1.4775(9) .
C3 C12 1.3831(9) .
C3 C4 1.4168(9) .
C4 C9 1.4078(9) .
C4 C5 1.4119(9) .
C5 C6 1.3729(9) .
C6 C7 1.4261(10) .
C7 C8 1.3790(11) .
C8 C9 1.4196(11) .
C9 C10 1.4218(10) .
C10 C11 1.3821(11) .
C11 C12 1.4198(10) .
C13 C20 1.3327(10) .
C13 C14 1.4928(9) .
C14 C19 1.4004(10) .
C14 C15 1.4006(9) .
C15 C16 1.3961(11) .
C16 C17 1.3828(14) .
C17 C18 1.3870(12) .
C18 C19 1.3963(10) .
C21 C26 1.4022(9) .
C21 C22 1.4097(9) .
C22 C23 1.3981(10) .
C22 C27 1.5210(9) .
C23 C24 1.3876(10) .
C24 C25 1.3893(10) .
C25 C26 1.3992(10) .
C26 C30 1.5172(9) .
C27 C28 1.5312(11) .
C27 C29 1.5337(11) .
C30 C32 1.5271(12) .
C30 C31 1.5349(13) .
C33 C34 1.2234(10) .
C34 C35 1.4385(10) .
C35 C40 1.4044(11) .
C35 C36 1.4052(11) .
C36 C37 1.3952(11) .
C37 C38 1.3876(13) .
C38 C39 1.3908(12) .
C39 C40 1.3885(11) .
C41 C42 1.5242(14) .
C42 C43 1.5333(14) .
C43 C44 1.5095(12) .
C1S C6S 1.3872(14) .
C1S C2S 1.3924(13) .
C1S C7S 1.5067(13) .
C2S C3S 1.3919(13) .
C3S C4S 1.3825(14) .
C4S C5S 1.3839(15) .
C5S C6S 1.3892(15) .
